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CC(O)c1ccccc1
CC(O)c1ccccc1
Optimized 10
CC(CNCCCO)c1ccccc1
C12H19NO
MolWeight193.29
TPSA32.26
logP1.76
QED0.68
SAscore2.24
Similarity0.48
CC(O)c1ccc(N=C(O)c2ccccc2)cc1
C15H15NO2
MolWeight241.29
TPSA52.82
logP3.38
QED0.64
SAscore2.47
Similarity0.43
CC(O)C1=CC=CC=CC(C(O)c2ccccc2)=C1
C17H18O2
MolWeight254.33
TPSA40.46
logP3.08
QED0.87
SAscore3.74
Similarity0.41
OCc1ccccc1C(O)c1ccccc1
C14H14O2
MolWeight214.26
TPSA40.46
logP2.26
QED0.82
SAscore2.2
Similarity0.39
CC(O)c1csc(C(C)(O)c2ccccc2)n1
C13H15NO2S
MolWeight249.33
TPSA53.35
logP2.45
QED0.88
SAscore3.18
Similarity0.38
COc1ccccc1OCC(O)c1ccccc1
C15H16O3
MolWeight244.29
TPSA38.69
logP2.81
QED0.88
SAscore2.01
Similarity0.38
CC(O)C(O)c1cccc2ccccc12
C13H14O2
MolWeight202.25
TPSA40.46
logP2.25
QED0.78
SAscore2.58
Similarity0.37
CC(O)c1ccccc1CC(=O)c1ccccc1
C16H16O2
MolWeight240.3
TPSA37.3
logP3.17
QED0.83
SAscore2.23
Similarity0.36
CC(O)c1ccccc1-c1ccccc1CO
C15H16O2
MolWeight228.29
TPSA40.46
logP2.9
QED0.85
SAscore2.3
Similarity0.35
O=C(O)c1ccc(C(O)Cc2ccccc2)cc1
C15H14O3
MolWeight242.27
TPSA57.53
logP2.66
QED0.87
SAscore1.98
Similarity0.31
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)122.17
???
Molecular Refractivity (MR)37.076
???
Volume124
???
Density0.985
???
pKa9.131
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot1
???
nRing1
???
MaxRing6
???
nHet1
???
fChar0
???
nRig6
???
Flexibility0.167
???
Stereo Centers1
???
TPSA20.23
???
logS-0.986
???
logP1.74
???
Medicinal Chemistry
QED0.601
???
SAscore1.806
???
SCscore1.487
???
Fsp30.25
???
NPscore0.05
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.648
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB49.258%
???
VD2.362
???
BBB Penetration+++
???
Fu46.143%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.081
???
T1/20.115
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.88
???
IGC50-0.783
???
LC50FM2.603
???
LC50DM8.727
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???